GENERAL INFO

Title: 000160725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1733.16622317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6238 -2.9825 3.7882 5.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6667 -140.1978 -132.0748 -32.3206 -4.4936 12.3466

JOB |

Energies

Energy Value Units
SCF Done: -1733.16620199 Eh
Zero-point correction 0.244148 Eh
Thermal correction to Energy 0.264231 Eh
Thermal correction to Enthalpy 0.265175 Eh
Thermal correction to Gibbs Free Energy 0.192466 Eh
Sum of electronic and zero-point Energies -1732.922054 Eh
Sum of electronic and thermal Energies -1732.901971 Eh
Sum of electronic and thermal Enthalpies -1732.901027 Eh
Sum of electronic and thermal Free Energies -1732.973736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4738 2.4598 -4.2016 5.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7579 -131.3647 -136.4384 32.6153 -2.3884 13.0973

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